[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate

C16H18O5 — CID 10684903

IUPAC[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)=C2C(=O)O[C@@H](c3ccoc3)[C@@]21C
InChIInChI=1S/C16H18O5/c1-9-4-5-12(20-10(2)17)16(3)13(9)15(18)21-14(16)11-6-7-19-8-11/h6-8,12,14H,4-5H2,1-3H3/t12-,14-,16+/m0/s1
InChIKeyVUBZIJMZEMVHAO-DUVNUKRYSA-N
MW290.31 g/mol
LogP2.93
Rot. Bonds2

About [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate

[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate (PubChem CID 10684903) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate
PubChem CID10684903
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)=C2C(=O)O[C@@H](c3ccoc3)[C@@]21C
InChIInChI=1S/C16H18O5/c1-9-4-5-12(20-10(2)17)16(3)13(9)15(18)21-14(16)11-6-7-19-8-11/h6-8,12,14H,4-5H2,1-3H3/t12-,14-,16+/m0/s1
InChIKeyVUBZIJMZEMVHAO-DUVNUKRYSA-N
XLogP2.93
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,10R,11R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,14-dioxo-4,15-dioxapentacyclo[9.8.0.02,8.03,5.012,17]nonadec-12-en-10-yl] acetate
CID 59226789
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 90686010
[(1R,4bR,5R,6aR,8S,10aS,12aR)-1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 66804652
[(1S,4bS,5R,8R,10S,10aR,12aR)-1-(furan-3-yl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73354262
[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162855006
[(1S,4bS,5R,8R,10aR,12aS)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73357344
[(1R,2R,4R,7S,8R,11R,12R,15S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,13,19-trioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 162928462

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate?
The IUPAC name of [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate (CID 10684903) is [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate.
What is the SMILES notation for [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate?
The canonical SMILES for [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate is CC(=O)O[C@H]1CCC(C)=C2C(=O)O[C@@H](c3ccoc3)[C@@]21C.
What is the InChIKey of [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate?
The InChIKey is VUBZIJMZEMVHAO-DUVNUKRYSA-N. The full InChI is InChI=1S/C16H18O5/c1-9-4-5-12(20-10(2)17)16(3)13(9)15(18)21-14(16)11-6-7-19-8-11/h6-8,12,14H,4-5H2,1-3H3/t12-,14-,16+/m0/s1.
What are the key properties of [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate?
[(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate has a molecular weight of 290.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4S)-3-(furan-3-yl)-3a,7-dimethyl-1-oxo-3,4,5,6-tetrahydro-2-benzofuran-4-yl] acetate is sourced from PubChem (CID 10684903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).